ChemSpider 2D Image | (5Z)-7-{(1R,3S,4R,5R)-3-[(1E,3R)-3-Hydroxy-1-octen-1-yl]-2,6-dioxabicyclo[3.1.1]hept-4-yl}-5-heptenoic acid (non-preferred name) | C20H32O5

(5Z)-7-{(1R,3S,4R,5R)-3-[(1E,3R)-3-Hydroxy-1-octen-1-yl]-2,6-dioxabicyclo[3.1.1]hept-4-yl}-5-heptenoic acid (non-preferred name)

  • Molecular FormulaC20H32O5
  • Average mass352.465 Da
  • Monoisotopic mass352.224976 Da
  • ChemSpider ID78221321

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(5Z)-7-{(1R,3S,4R,5R)-3-[(1E,3R)-3-Hydroxy-1-octen-1-yl]-2,6-dioxabicyclo[3.1.1]hept-4-yl}-5-heptenoic acid (non-preferred name) [ACD/IUPAC Name]
(5Z)-7-{(1R,3S,4R,5R)-3-[(1E,3R)-3-Hydroxy-1-octen-1-yl]-2,6-dioxabicyclo[3.1.1]hept-4-yl}-5-heptensäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide (5Z)-7-{(1R,3S,4R,5R)-3-[(1E,3R)-3-hydroxy-1-octén-1-yl]-2,6-dioxabicyclo[3.1.1]hept-4-yl}-5-hepténoïque (non-preferred name) [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 516.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.7±6.0 kJ/mol
Flash Point: 176.3±20.8 °C
Index of Refraction: 1.546
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 31.32
ACD/KOC (pH 5.5): 240.10
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.83
Polar Surface Area: 76 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 311.9±3.0 cm3

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